4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol

C28H30O5 — CID 162857336

IUPAC4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
SMILESCOC[C@H]1C[C@@H](CC=Cc2ccc(O)cc2)[C@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H30O5/c1-32-18-23-17-22(4-2-3-19-5-11-24(29)12-6-19)27(20-7-13-25(30)14-8-20)33-28(23)21-9-15-26(31)16-10-21/h2-3,5-16,22-23,27-31H,4,17-18H2,1H3/t22-,23-,27+,28+/m1/s1
InChIKeyQXHAQLOWCQQFQD-IJEQNIMCSA-N
MW446.54 g/mol
LogP5.99
Rot. Bonds7

About 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol

4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol (PubChem CID 162857336) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol.

Molecular Properties

Compound Name4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
PubChem CID162857336
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
SMILESCOC[C@H]1C[C@@H](CC=Cc2ccc(O)cc2)[C@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H30O5/c1-32-18-23-17-22(4-2-3-19-5-11-24(29)12-6-19)27(20-7-13-25(30)14-8-20)33-28(23)21-9-15-26(31)16-10-21/h2-3,5-16,22-23,27-31H,4,17-18H2,1H3/t22-,23-,27+,28+/m1/s1
InChIKeyQXHAQLOWCQQFQD-IJEQNIMCSA-N
XLogP5.99
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol?
The IUPAC name of 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol (CID 162857336) is 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol.
What is the SMILES notation for 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol?
The canonical SMILES for 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol is COC[C@H]1C[C@@H](CC=Cc2ccc(O)cc2)[C@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1.
What is the InChIKey of 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol?
The InChIKey is QXHAQLOWCQQFQD-IJEQNIMCSA-N. The full InChI is InChI=1S/C28H30O5/c1-32-18-23-17-22(4-2-3-19-5-11-24(29)12-6-19)27(20-7-13-25(30)14-8-20)33-28(23)21-9-15-26(31)16-10-21/h2-3,5-16,22-23,27-31H,4,17-18H2,1H3/t22-,23-,27+,28+/m1/s1.
What are the key properties of 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol?
4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol has a molecular weight of 446.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol is sourced from PubChem (CID 162857336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).